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Pa2Se3S

Alexandria ALEX

Alex-ID: agm005596458 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Se3S
Alex-ID
agm005596458
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.41
ų
Cell a
4.3062
Å
Cell b
8.3587
Å
Cell c
11.0393
Å
α angle
116.23
°
β angle
90.00
°
γ angle
104.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Se3S
Pa
4.00 · 33.3%
Se
6.00 · 50.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-1.5481
eV/atom
Corrected total energy
-85.7706
eV
Raw total energy
-84.4437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
18.7022
Total magnetisation
4.1013
μB

Additional Information

Prototype ID

AB2C3_82_spg12

Decomposition

PaSe2 PaSeS

Computed at

2023-08-25 06:38:24.226454

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005596458).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005596458
data_agm005596458
_cell_length_a     4.30615
_cell_length_b     8.35866
_cell_length_c     11.03928
_cell_angle_alpha  116.23194
_cell_angle_beta   90.00000
_cell_angle_gamma  104.92689
_cell_volume       341.41093
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.14470 0.28941 0.82284 1.00000
  Pa2 Pa 0.85530 0.71059 0.17716 1.00000
  Pa3 Pa 0.38540 0.77080 0.56209 1.00000
  Pa4 Pa 0.61460 0.22920 0.43791 1.00000
  Se1 Se 0.94876 0.89751 0.75639 1.00000
  Se2 Se 0.05124 0.10249 0.24361 1.00000
  Se3 Se 0.34093 0.68186 0.99427 1.00000
  Se4 Se 0.65907 0.31814 0.00573 1.00000
  Se5 Se 0.22790 0.45580 0.62304 1.00000
  Se6 Se 0.77210 0.54420 0.37696 1.00000
  S1 S 0.57576 0.15152 0.65558 1.00000
  S2 S 0.42424 0.84848 0.34442 1.00000
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